Information card for entry 7155454

Structure parameters

• Chemical name: (E)-3,3-dimethyl-2-((S)-4-((E)-styryl)-1-tosylpyrrolidin-3-ylidene)butanenitrile
• Formula: C9 H13 N3 O5 S
• Calculated formula: C25 H28 N2 O2 S
• SMILES: S(=O)(=O)(N1CC(=C(\C#N)C(C)(C)C)\[C@@H](C1)/C=C/c1ccccc1)c1ccc(cc1)C
• Title of publication: Transfer of axial chirality through the nickel-catalysed hydrocyanation of chiral allenes.
• Authors of publication: Amako, Yuka; Arai, Shigeru; Nishida, Atsushi
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2017
• Journal volume: 15
• Journal issue: 7
• Pages of publication: 1612 - 1617
• a: 12.2397 ± 0.0002 Å
• b: 7.42711 ± 0.00013 Å
• c: 12.5508 ± 0.0002 Å
• α: 90°
• β: 104.05 ± 0.001°
• γ: 90°
• Cell volume: 1106.8 ± 0.03 ų
• Cell temperature: 93 K
• Ambient diffraction temperature: 93 K
• Number of distinct elements: 5
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0558
• Residual factor for significantly intense reflections: 0.0403
• Weighted residual factors for significantly intense reflections: 0.0817
• Weighted residual factors for all reflections included in the refinement: 0.0971
• Goodness-of-fit parameter for all reflections included in the refinement: 1.087
• Diffraction radiation wavelength: 1.54187 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No